11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C82H74BN3O2 — CID 176635332

About 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 176635332) has the molecular formula C82H74BN3O2 and a molecular weight of 1144.32 g/mol. Its IUPAC name is 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 176635332
• Molecular Formula: C82H74BN3O2
• Molecular Weight: 1144.32 g/mol
• Exact Mass: 1143.59
• IUPAC Name: 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cccc5c3oc3ccccc35)ccc2N4c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1
• InChI: InChI=1S/C82H74BN3O2/c1-79(2,3)53-30-38-57(39-31-53)84(58-40-32-54(33-41-58)80(4,5)6)61-44-45-68-71(50-61)86(60-42-34-55(35-43-60)81(7,8)9)73-49-56(82(10,11)12)48-72-76(73)83(68)69-47-52(63-22-18-24-67-65-20-14-16-26-75(65)88-78(63)67)29-46-70(69)85(72)59-36-27-51(28-37-59)62-21-17-23-66-64-19-13-15-25-74(64)87-77(62)66/h13-50H,1-12H3
• InChIKey: RSSFHTADSLXFJD-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1144.32
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 176635332) is 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cccc5c3oc3ccccc35)ccc2N4c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.

What is the InChIKey of 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is RSSFHTADSLXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74BN3O2/c1-79(2,3)53-30-38-57(39-31-53)84(58-40-32-54(33-41-58)80(4,5)6)61-44-45-68-71(50-61)86(60-42-34-55(35-43-60)81(7,8)9)73-49-56(82(10,11)12)48-72-76(73)83(68)69-47-52(63-22-18-24-67-65-20-14-16-26-75(65)88-78(63)67)29-46-70(69)85(72)59-36-27-51(28-37-59)62-21-17-23-66-64-19-13-15-25-74(64)87-77(62)66/h13-50H,1-12H3.

What are the key properties of 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 1144.32 g/mol, XLogP of 21.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N,8-tris(4-tert-butylphenyl)-18-dibenzofuran-4-yl-14-(4-dibenzofuran-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 176635332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).